6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione

C35H56N2O11 — CID 163135002

About 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione

6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione (PubChem CID 163135002) has the molecular formula C35H56N2O11 and a molecular weight of 680.84 g/mol. Its IUPAC name is 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione.

Molecular Properties

• Compound Name: 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• PubChem CID: 163135002
• Molecular Formula: C35H56N2O11
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.39
• IUPAC Name: 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
• SMILES: CCC(C)C1C(=O)OC(C(C)CCCCC(C)OC2OC(CO)C(O)C(O)C2O)CC(O)CC(=O)NC(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C35H56N2O11/c1-6-20(2)29-34(45)47-26(17-24(39)18-28(40)36-25(33(44)37(29)5)16-23-14-8-7-9-15-23)21(3)12-10-11-13-22(4)46-35-32(43)31(42)30(41)27(19-38)48-35/h7-9,14-15,20-22,24-27,29-32,35,38-39,41-43H,6,10-13,16-19H2,1-5H3,(H,36,40)
• InChIKey: HPPUILYZIHIGQH-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 195.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The IUPAC name of 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione (CID 163135002) is 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione.

What is the SMILES notation for 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The canonical SMILES for 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione is CCC(C)C1C(=O)OC(C(C)CCCCC(C)OC2OC(CO)C(O)C(O)C2O)CC(O)CC(=O)NC(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

The InChIKey is HPPUILYZIHIGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O11/c1-6-20(2)29-34(45)47-26(17-24(39)18-28(40)36-25(33(44)37(29)5)16-23-14-8-7-9-15-23)21(3)12-10-11-13-22(4)46-35-32(43)31(42)30(41)27(19-38)48-35/h7-9,14-15,20-22,24-27,29-32,35,38-39,41-43H,6,10-13,16-19H2,1-5H3,(H,36,40).

What are the key properties of 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione?

6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione has a molecular weight of 680.84 g/mol, XLogP of 1.05, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione is sourced from PubChem (CID 163135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).